GENERAL INFO

Title: 000234374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1201.41788147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9871 -1.1183 4.0727 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9911 -106.0373 -112.5059 4.2703 1.5156 4.8221

JOB |

Energies

Energy Value Units
SCF Done: -1201.41784020 Eh
Zero-point correction 0.172424 Eh
Thermal correction to Energy 0.186827 Eh
Thermal correction to Enthalpy 0.187771 Eh
Thermal correction to Gibbs Free Energy 0.128932 Eh
Sum of electronic and zero-point Energies -1201.245416 Eh
Sum of electronic and thermal Energies -1201.231013 Eh
Sum of electronic and thermal Enthalpies -1201.230069 Eh
Sum of electronic and thermal Free Energies -1201.288909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1342 -2.8902 -3.0291 4.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7433 -111.5078 -106.6987 -1.8416 3.7780 -5.0443

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